Competition between charge exchange and chemical reaction: the D2+ + H system

The trajectory surface hopping (TSH) model was used to study the competition between chemical reaction and charge exchange for the reactions D2+ + H → D2 + H+, DH + D+, D + H + D+, D + D + H+. The three adiabatic surfaces, one triplet and two singlet, which are needed to describe this system are computed using the diatomics-in-molecules-zero-overlap approximation. Cross sections and the reaction dependence on impact parameter are obtained as a function of initial vibrational quantum number at the relative energy of 2 eV. The chemical reaction is found to depend in part on surface crossings and the charge exchange on chemical interactions. The results are discussed as a prototype of this sort of competition.